pyributicarb_CONF25_octanol

Title:	pyributicarb_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378953
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF25_octanol
S	2.191117	-0.999683	1.384703
O	0.453602	-0.234401	-0.454497
O	-0.246092	5.363537	-0.543346
N	1.868895	1.343131	0.185833
N	0.766684	3.335596	-0.237469
C	-2.577778	-3.543874	1.528185
C	-1.575458	-3.153176	0.446416
C	-1.882568	-3.492348	2.894751
C	-3.132883	-4.952507	1.322516
C	-3.752981	-2.559550	1.516948
C	-0.995112	-1.883976	0.480364
C	-1.192140	-4.014525	-0.579721
C	-0.065447	-1.516080	-0.471624
C	-0.262580	-3.625737	-1.536424
C	0.317238	-2.369141	-1.490667
C	1.489553	0.064113	0.337686
C	1.265822	2.221608	-0.754533
C	2.877842	1.900111	1.075170
C	1.274921	1.948969	-2.108438
C	0.705268	2.898813	-2.951942
C	0.246503	4.232193	-1.047221
C	0.178907	4.060751	-2.433262
C	-0.183094	5.558666	0.860969
H	-2.581635	-3.766217	3.688077
H	-1.041424	-4.187089	2.939627
H	-1.501355	-2.496259	3.125509
H	-3.843078	-5.186141	2.117613
H	-3.664858	-5.052586	0.374350
H	-2.351966	-5.714655	1.353480
H	-4.483862	-2.834382	2.280530
H	-3.438697	-1.535155	1.722772
H	-4.264573	-2.562855	0.552480
H	-1.259795	-1.174124	1.254509
H	-1.616818	-5.006173	-0.650527
H	0.014469	-4.314322	-2.324236
H	1.045678	-2.058631	-2.228706
H	2.531794	1.913238	2.107872
H	3.097849	2.917371	0.766299
H	3.793248	1.314646	1.021359
H	1.722359	1.047911	-2.501771
H	0.690508	2.728931	-4.020480
H	-0.259894	4.821176	-3.064745
H	-0.735401	4.791456	1.405474
H	-0.642724	6.526538	1.047305
H	0.845417	5.577818	1.225514

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.649272
O2	C16	1.337856
O2	C13	1.382898
O3	C23	1.419206
O3	C21	1.332846
N4	C16	1.342701
N4	C18	1.455720
N4	C17	1.421164
N5	C17	1.325693
N5	C21	1.315360
C6	C7	1.525619
C6	C8	1.534104
C6	C9	1.527969
C6	C10	1.533011
C7	C11	1.396002
C7	C12	1.393489
C8	H25	1.091880
C8	H24	1.092275
C8	H26	1.091222
C9	H29	1.091632
C9	H28	1.091802
C9	H27	1.091394
C10	H31	1.091111
C10	H30	1.092143
C10	H32	1.091758
C11	H33	1.083165
C11	C13	1.380545
C12	H34	1.081078
C12	C14	1.389431
C13	C15	1.382971
C14	C15	1.384672
C14	H35	1.082383
C15	H36	1.082471
C17	C19	1.381113
C18	H37	1.089218
C18	H39	1.087949
C18	H38	1.085644
C19	C20	1.392195
C19	H40	1.080193
C20	H41	1.082059
C20	C22	1.377020
C21	C22	1.398239
C22	H42	1.081463
C23	H45	1.091373
C23	H43	1.090935
C23	H44	1.087546

Solvation input


CPCM Dielectric	-0.02267988Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.41757481	Eh
Nuclear Repulsion	2049.61687446	Eh
Electronic Energy	-3407.03444927	Eh
One Electron Energy	-5927.08454225	Eh
Two Electron Energy	2520.05009298	Eh
Potential Energy	-2709.90864225	Eh
Kinetic Energy	1352.49106743	Eh
Virial Ratio	2.00364254
Dispersion correction	-0.021376483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.20291	16.58771	-0.61520
y	-13.38697	14.46365	1.07668
z	11.06882	-12.11561	-1.04679
μ [Debye]			4.12483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41757481	Eh
Final Single Point Energy	-1357.4389513
CPCM Dielectric	-0.02267988	Eh
Nuclear Repulsion	2049.61687446	Eh
Dispersion correction	-0.021376483	Eh

Report data

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